# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1917490'
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126 H90 Co6 O40 Zn7'
_chemical_formula_weight         3055.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   22.1339(5)
_cell_length_b                   22.1339(5)
_cell_length_c                   26.6450(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11304.8(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11796
_cell_measurement_theta_min      3.1818
_cell_measurement_theta_max      28.7992

_exptl_crystal_description       cubic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             4614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.801
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_special_details           
;
We have observed significant residual electron densities
within the pores. Therefore the initial dataset 
was subjected to the SQUEEZE function within the PLATON software.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   -2.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1764  -57.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   22.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1764  -99.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -81.00  -42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1764  -57.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   40.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1764   37.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega  -91.00  -64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1764  -57.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00    3.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1764  -57.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega   68.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7545   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   46.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7545  -57.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  9 omega   -7.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7545   77.0000  150.0000 100

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            10951
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.188
_diffrn_reflns_theta_max         28.863
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10951
_reflns_number_gt                8939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.913
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+6.8494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10951
_refine_ls_number_parameters     539
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.041 0.432 0.053 3395 579 ' '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7760(4) 0.3421(4) 0.3984(3) 0.0287(15) Uani 1 1 d . . . . .
C2 C 0.7704(4) 0.3091(5) 0.4489(3) 0.0403(19) Uani 1 1 d . . . . .
C3 C 0.7723(5) 0.3452(5) 0.4919(3) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.777010 0.390185 0.489722 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7672(6) 0.3142(6) 0.5384(4) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.766488 0.337233 0.568319 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7632(6) 0.2495(6) 0.5412(4) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.761830 0.229545 0.573030 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7613(7) 0.2143(6) 0.4986(4) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.757610 0.169762 0.500946 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7647(5) 0.2439(5) 0.4513(4) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.763242 0.219644 0.421526 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8604(4) 0.5902(4) 0.2916(3) 0.0335(17) Uani 1 1 d . . . . .
C9 C 0.8875(5) 0.6669(5) 0.2928(3) 0.0414(19) Uani 1 1 d . . . . .
C10 C 0.9026(5) 0.7041(5) 0.2472(4) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.893223 0.679773 0.216244 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9307(6) 0.7752(6) 0.2474(5) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.939179 0.800336 0.216832 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9469(8) 0.8103(6) 0.2947(5) 0.071(3) Uani 1 1 d . . . . .
H12 H 0.968053 0.859713 0.295386 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9332(7) 0.7754(6) 0.3380(5) 0.070(3) Uani 1 1 d . . . . .
H13 H 0.944463 0.800087 0.368964 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9023(7) 0.7032(6) 0.3380(4) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.891296 0.678546 0.368853 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9441(4) 0.4749(5) 0.2766(3) 0.0373(18) Uani 1 1 d . . . . .
C16 C 1.0159(5) 0.4839(6) 0.2761(3) 0.049(2) Uani 1 1 d . . . . .
C17 C 1.0483(6) 0.4855(8) 0.2305(4) 0.070(4) Uani 1 1 d . . . . .
H17 H 1.024494 0.479820 0.199674 0.084 Uiso 1 1 calc R U . . .
C18 C 1.1154(7) 0.4954(11) 0.2307(4) 0.100(6) Uani 1 1 d . . . . .
H18 H 1.138095 0.498428 0.199738 0.120 Uiso 1 1 calc R U . . .
C19 C 1.1483(6) 0.5008(10) 0.2736(5) 0.089(5) Uani 1 1 d . . . . .
H19 H 1.194272 0.507827 0.272962 0.107 Uiso 1 1 calc R U . . .
C20 C 1.1167(6) 0.4964(10) 0.3190(4) 0.083(5) Uani 1 1 d . . . . .
H20 H 1.139920 0.498509 0.349514 0.100 Uiso 1 1 calc R U . . .
C21 C 1.0514(6) 0.4890(8) 0.3199(4) 0.064(3) Uani 1 1 d . . . . .
H21 H 1.030159 0.487305 0.351267 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8344(4) 0.3297(4) 0.2103(3) 0.0309(16) Uani 1 1 d . . . . .
C23 C 0.8876(5) 0.3200(5) 0.1839(3) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.9185(5) 0.3564(7) 0.1401(4) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.906678 0.389031 0.126864 0.065 Uiso 1 1 calc R U . . .
C25 C 0.9677(7) 0.3440(8) 0.1158(4) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.989040 0.367380 0.085364 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9846(8) 0.2962(11) 0.1374(5) 0.095(5) Uani 1 1 d . . . . .
H26 H 1.017954 0.287759 0.121213 0.114 Uiso 1 1 calc R U . . .
C27 C 0.9548(8) 0.2623(9) 0.1802(5) 0.081(4) Uani 1 1 d . . . . .
H27 H 0.966409 0.229561 0.193447 0.097 Uiso 1 1 calc R U . . .
C28 C 0.9073(6) 0.2748(7) 0.2052(4) 0.055(3) Uani 1 1 d . . . . .
H28 H 0.888294 0.252934 0.236458 0.066 Uiso 1 1 calc R U . . .
C29 C 0.7224(5) 0.2148(4) 0.1281(3) 0.0330(17) Uani 1 1 d . . . . .
C30 C 0.7273(6) 0.1512(5) 0.1241(3) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.7873(7) 0.1564(7) 0.1098(3) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.826323 0.200977 0.102719 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7932(9) 0.0939(9) 0.1049(4) 0.076(4) Uani 1 1 d . . . . .
H32 H 0.836270 0.097162 0.095800 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7356(9) 0.0307(7) 0.1139(4) 0.076(4) Uani 1 1 d . . . . .
H33 H 0.738226 -0.010570 0.109565 0.091 Uiso 1 1 calc R U . . .
C34 C 0.6772(9) 0.0257(7) 0.1281(4) 0.074(4) Uani 1 1 d . . . . .
H34 H 0.638405 -0.019419 0.134119 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6685(7) 0.0842(5) 0.1350(4) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.625575 0.079283 0.146421 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8133(5) 0.4350(4) 0.0262(3) 0.0351(17) Uani 1 1 d . . . . .
C37 C 0.8718(6) 0.4938(5) -0.0029(4) 0.054(3) Uani 1 1 d . . . . .
C38 C 0.8585(10) 0.5182(7) -0.0464(5) 0.084(5) Uani 1 1 d . . . . .
H38 H 0.812482 0.498814 -0.059222 0.100 Uiso 1 1 calc R U . . .
C39 C 0.9149(13) 0.5721(9) -0.0709(7) 0.111(7) Uani 1 1 d . . . . .
H39 H 0.906539 0.590937 -0.100413 0.134 Uiso 1 1 calc R U . . .
C40 C 0.9805(14) 0.5988(9) -0.0549(7) 0.161(13) Uani 1 1 d . . . . .
H40 H 1.019267 0.628747 -0.075276 0.193 Uiso 1 1 calc R U . . .
C41 C 0.9881(13) 0.5819(15) -0.0109(7) 0.24(2) Uani 1 1 d . . . . .
H41 H 1.030573 0.611412 0.006109 0.283 Uiso 1 1 calc R U . . .
C42 C 0.9366(9) 0.5212(12) 0.0145(6) 0.160(12) Uani 1 1 d . . . . .
H42 H 0.947893 0.501565 0.042170 0.192 Uiso 1 1 calc R U . . .
O1 O 0.8021(3) 0.4082(3) 0.39730(19) 0.0321(12) Uani 1 1 d . . . . .
O2 O 0.7554(3) 0.3032(3) 0.3604(2) 0.0350(12) Uani 1 1 d . . . . .
O3 O 0.8492(3) 0.5599(3) 0.3342(2) 0.0339(12) Uani 1 1 d . . . . .
O4 O 0.8491(3) 0.5616(3) 0.2496(2) 0.0385(13) Uani 1 1 d . . . . .
O5 O 0.9156(3) 0.4668(3) 0.3184(2) 0.0381(13) Uani 1 1 d . . . . .
O6 O 0.9197(3) 0.4780(3) 0.2348(2) 0.0385(13) Uani 1 1 d . . . . .
O7 O 0.8195(3) 0.3085(3) 0.2549(2) 0.0321(11) Uani 1 1 d . . . . .
O8 O 0.8058(3) 0.3620(3) 0.1892(2) 0.0353(12) Uani 1 1 d . . . . .
O9 O 0.6761(3) 0.2154(3) 0.15849(18) 0.0296(11) Uani 1 1 d . . . . .
O10 O 0.7605(3) 0.2673(3) 0.10214(19) 0.0325(12) Uani 1 1 d . . . . .
O11 O 0.666667 0.333333 0.1070(3) 0.0224(16) Uani 1 3 d S T P . .
O13 O 0.8259(3) 0.4190(4) 0.0681(2) 0.0458(15) Uani 1 1 d . . . . .
O12 O 0.6499(3) 0.2451(3) 0.0052(2) 0.0412(14) Uani 1 1 d . . . . .
O16 O 0.6515(2) 0.2394(2) 0.27989(17) 0.0214(9) Uani 1 1 d . . . . .
Zn1 Zn 0.666667 0.333333 0.03348(5) 0.0340(4) Uani 1 3 d S T P . .
Co1 Co 0.76316(5) 0.35829(5) 0.12262(3) 0.0264(2) Uani 1 1 d . . . . .
Zn2 Zn 0.74483(4) 0.31848(4) 0.28791(3) 0.02620(19) Uani 1 1 d . . . . .
Zn3 Zn 0.82573(5) 0.46257(5) 0.33591(3) 0.0313(2) Uani 1 1 d . . . . .
Co2 Co 0.82587(5) 0.46615(5) 0.22548(3) 0.0236(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.255(9) . ?
C1 O1 1.277(10) . ?
C1 C2 1.506(10) . ?
C2 C7 1.386(14) . ?
C2 C3 1.386(13) . ?
C3 C4 1.395(13) . ?
C4 C5 1.392(19) . ?
C5 C6 1.363(18) . ?
C6 C7 1.404(14) . ?
C8 O4 1.247(10) . ?
C8 O3 1.278(9) . ?
C8 C9 1.492(12) . ?
C9 C14 1.391(14) . ?
C9 C10 1.411(13) . ?
C10 C11 1.372(15) . ?
C11 C12 1.431(18) . ?
C12 C13 1.336(19) . ?
C13 C14 1.389(16) . ?
C15 O5 1.248(10) . ?
C15 O6 1.254(10) . ?
C15 C16 1.500(12) . ?
C16 C21 1.379(14) . ?
C16 C17 1.403(14) . ?
C17 C18 1.388(15) . ?
C18 C19 1.329(18) . ?
C19 C20 1.377(17) . ?
C20 C21 1.371(15) . ?
C22 O7 1.260(9) . ?
C22 O8 1.295(9) . ?
C22 C23 1.476(11) . ?
C23 C24 1.389(15) . ?
C23 C28 1.394(15) . ?
C24 C25 1.407(15) . ?
C25 C26 1.41(2) . ?
C26 C27 1.34(2) . ?
C27 C28 1.385(15) . ?
C29 O10 1.249(10) . ?
C29 O9 1.311(10) . ?
C29 C30 1.469(12) . ?
C30 C31 1.328(15) . ?
C30 C35 1.432(16) . ?
C31 C32 1.462(17) . ?
C32 C33 1.36(2) . ?
C33 C34 1.30(2) . ?
C34 C35 1.413(14) . ?
C36 O13 1.245(10) . ?
C36 O12 1.252(11) 2_655 ?
C36 C37 1.511(12) . ?
C37 C42 1.33(2) . ?
C37 C38 1.372(18) . ?
C38 C39 1.39(2) . ?
C39 C40 1.33(4) . ?
C40 C41 1.27(3) . ?
C41 C42 1.43(2) . ?
O1 Zn3 1.941(5) . ?
O2 Zn2 1.996(5) . ?
O3 Zn3 1.947(6) . ?
O4 Co2 2.015(6) . ?
O5 Zn3 2.000(5) . ?
O6 Co2 1.974(5) . ?
O7 Zn2 1.981(5) . ?
O8 Co1 1.993(5) . ?
O8 Co2 2.329(6) . ?
O9 Co2 1.981(5) 3_665 ?
O9 Co1 2.281(5) 3_665 ?
O10 Co1 2.059(5) . ?
O11 Zn1 1.960(8) . ?
O11 Co1 1.9645(19) 2_655 ?
O11 Co1 1.9646(19) . ?
O11 Co1 1.9646(19) 3_665 ?
O13 Co1 1.994(6) . ?
O12 Zn1 1.948(6) . ?
O16 Zn2 1.935(5) 3_665 ?
O16 Zn2 1.939(5) . ?
O16 Co2 1.972(5) 3_665 ?
O16 Zn3 1.985(5) 3_665 ?
Zn1 Co1 3.0542(15) . ?
Zn1 Co1 3.0542(15) 2_655 ?
Zn1 Co1 3.0543(15) 3_665 ?
Zn2 Zn3 3.0500(12) . ?
Zn2 Zn3 3.1476(12) 3_665 ?
Zn3 Co2 2.9433(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 124.7(7) . . ?
O2 C1 C2 118.2(7) . . ?
O1 C1 C2 117.1(7) . . ?
C7 C2 C3 121.5(8) . . ?
C7 C2 C1 119.3(8) . . ?
C3 C2 C1 119.2(8) . . ?
C2 C3 C4 118.7(10) . . ?
C5 C4 C3 120.0(11) . . ?
C6 C5 C4 120.8(9) . . ?
C5 C6 C7 120.1(11) . . ?
C2 C7 C6 118.9(10) . . ?
O4 C8 O3 126.4(7) . . ?
O4 C8 C9 117.5(7) . . ?
O3 C8 C9 116.1(7) . . ?
C14 C9 C10 119.3(9) . . ?
C14 C9 C8 121.4(8) . . ?
C10 C9 C8 119.2(8) . . ?
C11 C10 C9 120.4(10) . . ?
C10 C11 C12 118.2(11) . . ?
C13 C12 C11 121.6(11) . . ?
C12 C13 C14 120.2(12) . . ?
C13 C14 C9 120.3(11) . . ?
O5 C15 O6 126.9(8) . . ?
O5 C15 C16 116.8(8) . . ?
O6 C15 C16 116.3(7) . . ?
C21 C16 C17 117.9(9) . . ?
C21 C16 C15 121.8(8) . . ?
C17 C16 C15 120.3(8) . . ?
C18 C17 C16 119.6(10) . . ?
C19 C18 C17 120.7(11) . . ?
C18 C19 C20 121.0(11) . . ?
C21 C20 C19 119.4(10) . . ?
C20 C21 C16 121.2(10) . . ?
O7 C22 O8 120.3(7) . . ?
O7 C22 C23 118.3(7) . . ?
O8 C22 C23 121.3(7) . . ?
C24 C23 C28 121.2(9) . . ?
C24 C23 C22 120.8(8) . . ?
C28 C23 C22 117.9(9) . . ?
C23 C24 C25 118.6(11) . . ?
C24 C25 C26 118.7(12) . . ?
C27 C26 C25 121.7(11) . . ?
C26 C27 C28 120.4(12) . . ?
C27 C28 C23 119.3(11) . . ?
O10 C29 O9 120.0(7) . . ?
O10 C29 C30 120.8(8) . . ?
O9 C29 C30 119.2(8) . . ?
C31 C30 C35 120.1(10) . . ?
C31 C30 C29 119.1(10) . . ?
C35 C30 C29 120.8(9) . . ?
C30 C31 C32 120.1(13) . . ?
C33 C32 C31 118.4(13) . . ?
C34 C33 C32 121.3(12) . . ?
C33 C34 C35 123.1(14) . . ?
C34 C35 C30 116.9(12) . . ?
O13 C36 O12 124.6(8) . 2_655 ?
O13 C36 C37 119.2(9) . . ?
O12 C36 C37 116.2(8) 2_655 . ?
C42 C37 C38 120.6(13) . . ?
C42 C37 C36 118.6(12) . . ?
C38 C37 C36 120.8(12) . . ?
C37 C38 C39 117.4(18) . . ?
C40 C39 C38 122.8(18) . . ?
C41 C40 C39 116.2(17) . . ?
C40 C41 C42 124(2) . . ?
C37 C42 C41 116(2) . . ?
C1 O1 Zn3 123.8(5) . . ?
C1 O2 Zn2 134.1(5) . . ?
C8 O3 Zn3 118.4(5) . . ?
C8 O4 Co2 134.4(5) . . ?
C15 O5 Zn3 129.3(6) . . ?
C15 O6 Co2 123.8(5) . . ?
C22 O7 Zn2 117.1(5) . . ?
C22 O8 Co1 135.6(5) . . ?
C22 O8 Co2 117.6(5) . . ?
Co1 O8 Co2 105.2(2) . . ?
C29 O9 Co2 133.4(5) . 3_665 ?
C29 O9 Co1 116.3(4) . 3_665 ?
Co2 O9 Co1 107.3(2) 3_665 3_665 ?
C29 O10 Co1 116.1(5) . . ?
Zn1 O11 Co1 102.2(2) . 2_655 ?
Zn1 O11 Co1 102.2(2) . . ?
Co1 O11 Co1 115.65(15) 2_655 . ?
Zn1 O11 Co1 102.2(2) . 3_665 ?
Co1 O11 Co1 115.65(15) 2_655 3_665 ?
Co1 O11 Co1 115.65(15) . 3_665 ?
C36 O13 Co1 131.8(6) . . ?
C36 O12 Zn1 127.5(5) 3_665 . ?
Zn2 O16 Zn2 117.9(2) 3_665 . ?
Zn2 O16 Co2 114.6(2) 3_665 3_665 ?
Zn2 O16 Co2 115.5(2) . 3_665 ?
Zn2 O16 Zn3 102.2(2) 3_665 3_665 ?
Zn2 O16 Zn3 106.7(2) . 3_665 ?
Co2 O16 Zn3 96.1(2) 3_665 3_665 ?
O12 Zn1 O12 106.0(2) 2_655 . ?
O12 Zn1 O12 106.0(2) 2_655 3_665 ?
O12 Zn1 O12 106.0(2) . 3_665 ?
O12 Zn1 O11 112.78(18) 2_655 . ?
O12 Zn1 O11 112.79(18) . . ?
O12 Zn1 O11 112.78(18) 3_665 . ?
O12 Zn1 Co1 80.10(18) 2_655 . ?
O12 Zn1 Co1 104.34(18) . . ?
O12 Zn1 Co1 145.87(18) 3_665 . ?
O11 Zn1 Co1 38.95(2) . . ?
O12 Zn1 Co1 104.34(18) 2_655 2_655 ?
O12 Zn1 Co1 145.87(18) . 2_655 ?
O12 Zn1 Co1 80.10(18) 3_665 2_655 ?
O11 Zn1 Co1 38.95(2) . 2_655 ?
Co1 Zn1 Co1 65.97(4) . 2_655 ?
O12 Zn1 Co1 145.87(18) 2_655 3_665 ?
O12 Zn1 Co1 80.10(18) . 3_665 ?
O12 Zn1 Co1 104.34(18) 3_665 3_665 ?
O11 Zn1 Co1 38.95(2) . 3_665 ?
Co1 Zn1 Co1 65.97(4) . 3_665 ?
Co1 Zn1 Co1 65.97(4) 2_655 3_665 ?
O11 Co1 O8 128.8(3) . . ?
O11 Co1 O13 109.1(3) . . ?
O8 Co1 O13 117.7(3) . . ?
O11 Co1 O10 99.97(18) . . ?
O8 Co1 O10 93.3(2) . . ?
O13 Co1 O10 97.8(2) . . ?
O11 Co1 O9 91.42(17) . 2_655 ?
O8 Co1 O9 74.2(2) . 2_655 ?
O13 Co1 O9 84.6(2) . 2_655 ?
O10 Co1 O9 166.8(2) . 2_655 ?
O11 Co1 Zn1 38.8(2) . . ?
O8 Co1 Zn1 166.95(18) . . ?
O13 Co1 Zn1 75.15(19) . . ?
O10 Co1 Zn1 86.63(15) . . ?
O9 Co1 Zn1 106.54(14) 2_655 . ?
O16 Zn2 O16 119.7(2) 2_655 . ?
O16 Zn2 O7 110.9(2) 2_655 . ?
O16 Zn2 O7 114.9(2) . . ?
O16 Zn2 O2 108.4(2) 2_655 . ?
O16 Zn2 O2 96.7(2) . . ?
O7 Zn2 O2 103.7(2) . . ?
O16 Zn2 Zn3 39.52(14) 2_655 . ?
O16 Zn2 Zn3 142.55(14) . . ?
O7 Zn2 Zn3 102.51(17) . . ?
O2 Zn2 Zn3 73.37(16) . . ?
O16 Zn2 Zn3 140.40(14) 2_655 3_665 ?
O16 Zn2 Zn3 37.18(14) . 3_665 ?
O7 Zn2 Zn3 108.68(17) . 3_665 ?
O2 Zn2 Zn3 61.88(16) . 3_665 ?
Zn3 Zn2 Zn3 129.88(4) . 3_665 ?
O1 Zn3 O3 123.1(2) . . ?
O1 Zn3 O16 113.0(2) . 2_655 ?
O3 Zn3 O16 108.7(2) . 2_655 ?
O1 Zn3 O5 100.3(3) . . ?
O3 Zn3 O5 103.5(3) . . ?
O16 Zn3 O5 106.0(2) 2_655 . ?
O1 Zn3 Co2 148.79(16) . . ?
O3 Zn3 Co2 87.18(16) . . ?
O16 Zn3 Co2 41.78(13) 2_655 . ?
O5 Zn3 Co2 77.15(17) . . ?
O1 Zn3 Zn2 82.51(16) . . ?
O3 Zn3 Zn2 147.06(17) . . ?
O16 Zn3 Zn2 38.32(14) 2_655 . ?
O5 Zn3 Zn2 90.05(18) . . ?
Co2 Zn3 Zn2 66.49(3) . . ?
O1 Zn3 Zn2 105.08(17) . 2_655 ?
O3 Zn3 Zn2 87.02(18) . 2_655 ?
O16 Zn3 Zn2 36.16(13) 2_655 2_655 ?
O5 Zn3 Zn2 140.84(16) . 2_655 ?
Co2 Zn3 Zn2 65.67(3) . 2_655 ?
Zn2 Zn3 Zn2 64.71(3) . 2_655 ?
O16 Co2 O6 113.0(2) 2_655 . ?
O16 Co2 O9 116.7(2) 2_655 2_655 ?
O6 Co2 O9 122.9(2) . 2_655 ?
O16 Co2 O4 97.2(2) 2_655 . ?
O6 Co2 O4 97.0(3) . . ?
O9 Co2 O4 102.7(2) 2_655 . ?
O16 Co2 O8 89.2(2) 2_655 . ?
O6 Co2 O8 81.4(2) . . ?
O9 Co2 O8 73.3(2) 2_655 . ?
O4 Co2 O8 173.5(2) . . ?
O16 Co2 Zn3 42.12(13) 2_655 . ?
O6 Co2 Zn3 82.26(17) . . ?
O9 Co2 Zn3 154.80(17) 2_655 . ?
O4 Co2 Zn3 72.84(16) . . ?
O8 Co2 Zn3 113.00(14) . . ?

_refine_diff_density_max         1.170
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.114

